Molecule

ID:56516

General Information
Structure
Molecular Formula
C₁₇H₁₁Cl₂NO₂
Molecular Mass
332.18074
Exact Mass
331.01668396
Charge
0
InChI
InChI=1S/C17H11Cl2NO2/c1-22-12-5-2-10(3-6-12)16-9-14(17(19)21)13-8-11(18)4-7-15(13)20-16/h2-9H,1H3
InChIKey
VJIOOANUDNXUTK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)Cl)Cl
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(cc1)OC)ccc(c2)Cl)C(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.8012576
LogD (pH = 7.4)
4.801262
Log P
4.801262
Molar Refractivity
87.1262
Polarizability
36.018246
Polar Surface Area
39.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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